石墨烯
催化作用
锂(药物)
密度泛函理论
离子键合
电池(电)
阴极
氧气
化学
无机化学
氮气
兴奋剂
材料科学
纳米技术
离子
物理化学
计算化学
有机化学
光电子学
功率(物理)
内分泌学
物理
医学
量子力学
作者
Kyung-Han Yun,Yubin Hwang,Yong‐Chae Chung
标识
DOI:10.1016/j.jpowsour.2014.12.021
摘要
The cell performance of lithium–oxygen batteries using nitrogen doped graphene as a catalytic cathode has been validated in recent research, but the cathode reaction mechanism of lithium and oxygen still remains unclear. Since the oxygen reduction reaction (ORR) mechanism by ionic lithium and catalytic surface is predicted to be distinct for different defective sites such as graphitic, pyridinic, and pyrrolic, it is necessary to observe the behavior of ionic lithium and oxygen gas at each defective site in nitrogen doped graphene. In this study, density functional theory (DFT) calculations are adopted to analyze at an atomic scale how effectively each defective site acts as a catalytic cathode. Interestingly, unlike pyridinic or pyrrolic N is known to be the most effective catalytic site for ORR in fuel cells. Among the other defective sites, it is found that the graphitic N site is the most effective catalytic media activating ORR by ionic lithium in lithium–oxygen batteries due to the electron accepting the reaction of Li–O formation by the graphitic N site.
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